methyl 2-hydroxy-4-(2-methoxyethylamino)-5-nitrobenzoate

C11H14N2O6 — CID 67503490

IUPACmethyl 2-hydroxy-4-(2-methoxyethylamino)-5-nitrobenzoate
SMILESCOCCNc1cc(O)c(C(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O6/c1-18-4-3-12-8-6-10(14)7(11(15)19-2)5-9(8)13(16)17/h5-6,12,14H,3-4H2,1-2H3
InChIKeyQEMATNSROVEZJX-UHFFFAOYSA-N
MW270.24 g/mol
LogP1.15
Rot. Bonds6

About methyl 2-hydroxy-4-(2-methoxyethylamino)-5-nitrobenzoate

methyl 2-hydroxy-4-(2-methoxyethylamino)-5-nitrobenzoate (PubChem CID 67503490) has the molecular formula C11H14N2O6 and a molecular weight of 270.24 g/mol. Its IUPAC name is methyl 2-hydroxy-4-(2-methoxyethylamino)-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-4-(2-methoxyethylamino)-5-nitrobenzoate
PubChem CID67503490
Molecular FormulaC11H14N2O6
Molecular Weight270.24 g/mol
Exact Mass270.09
IUPAC Namemethyl 2-hydroxy-4-(2-methoxyethylamino)-5-nitrobenzoate
SMILESCOCCNc1cc(O)c(C(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O6/c1-18-4-3-12-8-6-10(14)7(11(15)19-2)5-9(8)13(16)17/h5-6,12,14H,3-4H2,1-2H3
InChIKeyQEMATNSROVEZJX-UHFFFAOYSA-N
XLogP1.15
TPSA110.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4,5-dimethoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 83008459
methyl 2-hydroxy-4-methoxy-5-nitrobenzoate
CID 71669123
methyl 4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzoate
CID 177149291
methyl 5-(2-ethoxyethylamino)-2-fluoro-4-nitrobenzoate
CID 104699721
4-(2-methoxyethylamino)-3-nitrobenzamide
CID 4883684
methyl 2-fluoro-4-nitro-5-(propylamino)benzoate
CID 104699511
methyl 3-(3-methoxypropylamino)-4-nitrobenzoate
CID 66786483
methyl 2-hydroxy-5-methoxy-4-nitrobenzoate
CID 165356318
4-methoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 28549886
4-chloro-N-(2-methoxyethyl)-2-nitroaniline
CID 28542742
3-(2-methoxyethylamino)-N,N-dimethyl-4-nitrobenzamide
CID 82989241
4-(2-methoxyethylamino)-3,5-dinitrobenzoyl chloride
CID 132593762

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-4-(2-methoxyethylamino)-5-nitrobenzoate?
The IUPAC name of methyl 2-hydroxy-4-(2-methoxyethylamino)-5-nitrobenzoate (CID 67503490) is methyl 2-hydroxy-4-(2-methoxyethylamino)-5-nitrobenzoate.
What is the SMILES notation for methyl 2-hydroxy-4-(2-methoxyethylamino)-5-nitrobenzoate?
The canonical SMILES for methyl 2-hydroxy-4-(2-methoxyethylamino)-5-nitrobenzoate is COCCNc1cc(O)c(C(=O)OC)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-hydroxy-4-(2-methoxyethylamino)-5-nitrobenzoate?
The InChIKey is QEMATNSROVEZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O6/c1-18-4-3-12-8-6-10(14)7(11(15)19-2)5-9(8)13(16)17/h5-6,12,14H,3-4H2,1-2H3.
What are the key properties of methyl 2-hydroxy-4-(2-methoxyethylamino)-5-nitrobenzoate?
methyl 2-hydroxy-4-(2-methoxyethylamino)-5-nitrobenzoate has a molecular weight of 270.24 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-4-(2-methoxyethylamino)-5-nitrobenzoate is sourced from PubChem (CID 67503490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).